2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile

C12H10BrN3O — CID 114880886

IUPAC2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(Br)c2C#N)on1
InChIInChI=1S/C12H10BrN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3
InChIKeyNFBLNTNZBSBHOW-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.23
Rot. Bonds3

About 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile

2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (PubChem CID 114880886) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
PubChem CID114880886
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCc1cc(CNc2cccc(Br)c2C#N)on1
InChIInChI=1S/C12H10BrN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3
InChIKeyNFBLNTNZBSBHOW-UHFFFAOYSA-N
XLogP3.23
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (CID 114880886) is 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is Cc1cc(CNc2cccc(Br)c2C#N)on1.
What is the InChIKey of 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The InChIKey is NFBLNTNZBSBHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-8-5-9(17-16-8)7-15-12-4-2-3-11(13)10(12)6-14/h2-5,15H,7H2,1H3.
What are the key properties of 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile has a molecular weight of 292.14 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 114880886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).